DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes
- 作者: Vessally E.1, Dehbandi B.2, Edjlali L.2
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隶属关系:
- Laboratory of Theoretical Organic Chemistry, Department of Chemistry
- Department of Chemistry
- 期: 卷 90, 编号 6 (2016)
- 页面: 1217-1223
- 栏目: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/168334
- DOI: https://doi.org/10.1134/S0036024416060297
- ID: 168334
如何引用文章
详细
First-principles calculations based on density functional theory were carried out to investigate the structural and electronic properties of Pt substitution-doped boron nitride (BN) nanotubes. The electronic and structural properties were studied for substituted Pt in the boron and the nitrogen sites of the (BN) nanotube. The band gap significantly diminishes to 2.095 eV for Pt doping at the B site while the band gap diminishes to 2.231 eV for Pt doping at the N site. The band density increases in both the valence band and the conduction band after doping. The effects of the hardness and softness group 17 (halogen elements) were calculated by density functional theory (DFT).
作者简介
E. Vessally
Laboratory of Theoretical Organic Chemistry, Department of Chemistry
Email: l_edjlali@iaut.ac.ir
伊朗伊斯兰共和国, Tehran
B. Dehbandi
Department of Chemistry
Email: l_edjlali@iaut.ac.ir
伊朗伊斯兰共和国, Tehran
Ladan Edjlali
Department of Chemistry
编辑信件的主要联系方式.
Email: l_edjlali@iaut.ac.ir
伊朗伊斯兰共和国, Tabriz